GENERAL INFO

Title: 000109256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -775.862101162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1552 -0.4373 1.6623 2.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0904 -110.6683 -110.4454 -5.8297 1.5409 2.3683

JOB |

Energies

Energy Value Units
SCF Done: -775.862079356 Eh
Zero-point correction 0.402945 Eh
Thermal correction to Energy 0.425069 Eh
Thermal correction to Enthalpy 0.426013 Eh
Thermal correction to Gibbs Free Energy 0.351115 Eh
Sum of electronic and zero-point Energies -775.459134 Eh
Sum of electronic and thermal Energies -775.437011 Eh
Sum of electronic and thermal Enthalpies -775.436066 Eh
Sum of electronic and thermal Free Energies -775.510965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1768 0.2089 1.6777 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2471 -111.5448 -110.6212 -5.0472 -1.3881 -2.5684

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